                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/5fb8-rs4/312k
Process ID:   46023
Command line:
  gmx mdrun -deffnm nvt -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 114 cores, 228 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16  17] [  18  19] [  20  21] [  22  23] [  24  25] [  26  27] [  28  29] [  30  31] [  32  33] [  34  35] [  36  37] [  38  39] [  40  41] [  42  43] [  44  45] [  46  47] [  48  49] [  50  51] [  52  53] [  54  55] [  56  57] [  58  59] [  60  61] [  62  63] [  64  65] [  66  67] [  68  69] [  70  71] [  72  73] [  74  75] [  76  77] [  78  79] [  80  81] [  82  83] [  84  85] [  86  87] [  88  89] [  90  91] [  92  93] [  94  95] [  96  97] [  98  99] [ 100 101] [ 102 103] [ 104 105] [ 106 107] [ 108 109] [ 110 111] [ 112 113]
      Socket  1: [ 114 115] [ 116 117] [ 118 119] [ 120 121] [ 122 123] [ 124 125] [ 126 127] [ 128 129] [ 130 131] [ 132 133] [ 134 135] [ 136 137] [ 138 139] [ 140 141] [ 142 143] [ 144 145] [ 146 147] [ 148 149] [ 150 151] [ 152 153] [ 154 155] [ 156 157] [ 158 159] [ 160 161] [ 162 163] [ 164 165] [ 166 167] [ 168 169] [ 170 171] [ 172 173] [ 174 175] [ 176 177] [ 178 179] [ 180 181] [ 182 183] [ 184 185] [ 186 187] [ 188 189] [ 190 191] [ 192 193] [ 194 195] [ 196 197] [ 198 199] [ 200 201] [ 202 203] [ 204 205] [ 206 207] [ 208 209] [ 210 211] [ 212 213] [ 214 215] [ 216 217] [ 218 219] [ 220 221] [ 222 223] [ 224 225] [ 226 227]
    Numa nodes:
      Node  0 (929480806400 bytes mem):   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111 112 113
      Node  1 (930028122112 bytes mem): 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 65536 bytes, linesize 64 bytes, assoc. 2, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 16, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:00:01.1  Id: 8086:7010  Class: 0x0101  Numa: -1
      0000:00:02.0  Id: 1234:1111  Class: 0x0300  Numa: -1
      0000:00:03.0  Id: 1af4:1000  Class: 0x0200  Numa: -1
      0000:01:00.0  Id: 1af4:1004  Class: 0x0100  Numa: -1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1505812842
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 80
   fourier-ny                     = 80
   fourier-nz                     = 80
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = No
   pcoupltype                     = Isotropic
   nstpcouple                     = -1
   tau-p                          = 1
   compressibility (3x3):
      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   ref-p (3x3):
      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = false
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     20482.8      232725
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 228 ranks
Dynamic load balancing: locked
Using update groups, nr 42918, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.415 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.444 nm, LJ-14, atoms 2064 2996
  multi-body bonded interactions: 0.485 nm, CMAP Dih., atoms 6735 6747
Minimum cell size due to bonded interactions: 0.533 nm
Guess for relative PME load: 0.14
Will use 196 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 196 cells with a minimum initial size of 0.667 nm
The maximum allowed number of cells is: X 14 Y 14 Z 12
Domain decomposition grid 4 x 7 x 7, separate PME ranks 32
PME domain decomposition: 4 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 2
The initial domain decomposition cell size is: X 2.48 nm Y 1.42 nm Z 1.23 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.226 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.856 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.35 Y 0.60 Z 0.70
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   0.856 nm

Using 228 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.2056e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Removing pbc first time

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 4048

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 124540 Atoms
Atom distribution over 196 domains: av 635 stddev 35 min 561 max 702

Constraining the starting coordinates (step 0)

Constraining the coordinates at t0-dt (step 0)
RMS relative constraint deviation after constraining: 0.00e+00
Initial temperature: 312.91 K

Started mdrun on rank 0 Wed Sep 13 09:44:07 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.42664e+03    5.68018e+03    1.03946e+04    2.62481e+02   -2.79537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53699e+03    1.22605e+05    2.71537e+05   -1.64488e+04   -2.33320e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    9.13776e+03    4.07226e-03   -1.92587e+06    3.29463e+05   -1.59640e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59640e+06    3.12986e+02   -2.16250e+02   -4.35349e+03    4.07921e-06


DD  step 49 load imb.: force 14.0%  pme mesh/force 1.614
step  500: timed with pme grid 80 80 80, coulomb cutoff 1.000: 232.4 M-cycles

DD  step 499 load imb.: force 19.5%  pme mesh/force 1.004
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40908e+03    1.82476e+04    1.26700e+04    1.09686e+03   -2.71534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02293e+03    1.21998e+05    2.69494e+05   -1.64488e+04   -2.05089e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.50341e+03    3.02400e+03   -1.62459e+06    3.24582e+05   -1.30000e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59310e+06    3.08349e+02   -2.16250e+02    1.85704e+02    3.95681e-06

step  600: timed with pme grid 64 64 64, coulomb cutoff 1.185: 457.9 M-cycles
step  700: timed with pme grid 72 72 72, coulomb cutoff 1.054: 307.1 M-cycles
step  800: timed with pme grid 80 80 80, coulomb cutoff 1.000: 303.3 M-cycles
              optimal pme grid 80 80 80, coulomb cutoff 1.000

DD  step 999 load imb.: force 22.1%  pme mesh/force 1.068
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35721e+03    1.82651e+04    1.28213e+04    1.10748e+03   -2.73540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05119e+03    1.21737e+05    2.65136e+05   -1.64488e+04   -2.04794e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16933e+04    2.73085e+03   -1.62123e+06    3.27169e+05   -1.29406e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59318e+06    3.10806e+02   -2.16250e+02    5.12609e+01    4.12302e-06


DD  step 1499 load imb.: force 14.9%  pme mesh/force 0.983
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39243e+03    1.82656e+04    1.27383e+04    1.20665e+03   -2.71739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.09480e+03    1.21845e+05    2.63646e+05   -1.64488e+04   -2.04413e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17362e+04    2.57745e+03   -1.61879e+06    3.29697e+05   -1.28909e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59316e+06    3.13209e+02   -2.16250e+02    1.41447e+02    4.17955e-06


DD  step 1999 load imb.: force 16.2%  pme mesh/force 0.981
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55048e+03    1.83497e+04    1.26544e+04    1.10168e+03   -2.77654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93310e+03    1.21823e+05    2.62630e+05   -1.64488e+04   -2.04136e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17782e+04    2.69787e+03   -1.61707e+06    3.29987e+05   -1.28708e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59310e+06    3.13484e+02   -2.16250e+02    8.44956e+01    4.26631e-06


DD  step 2499 load imb.: force 16.8%  pme mesh/force 0.990
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36623e+03    1.84377e+04    1.27063e+04    1.14460e+03   -2.71863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04413e+03    1.21684e+05    2.64627e+05   -1.64488e+04   -2.04422e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16412e+04    2.54221e+03   -1.61819e+06    3.26572e+05   -1.29162e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59305e+06    3.10240e+02   -2.16250e+02    1.15022e+02    4.30290e-06


DD  step 2999 load imb.: force 15.5%  pme mesh/force 0.982
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43618e+03    1.81107e+04    1.28176e+04    1.14167e+03   -2.70339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90394e+03    1.22550e+05    2.60588e+05   -1.64488e+04   -2.03976e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16405e+04    2.59370e+03   -1.61713e+06    3.28323e+05   -1.28881e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59298e+06    3.11903e+02   -2.16250e+02    5.98033e+01    4.13803e-06


DD  step 3499 load imb.: force 17.8%  pme mesh/force 1.028
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38536e+03    1.88087e+04    1.28219e+04    1.20323e+03   -2.78705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89687e+03    1.21790e+05    2.61844e+05   -1.64488e+04   -2.04061e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16974e+04    2.60091e+03   -1.61680e+06    3.29363e+05   -1.28743e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59296e+06    3.12892e+02   -2.16250e+02    3.13457e+02    4.34036e-06


DD  step 3999 load imb.: force 15.5%  pme mesh/force 0.975
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39171e+03    1.83628e+04    1.26673e+04    1.09990e+03   -2.71698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94268e+03    1.22556e+05    2.61591e+05   -1.64488e+04   -2.04289e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14237e+04    2.48867e+03   -1.61954e+06    3.27213e+05   -1.29232e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59292e+06    3.10849e+02   -2.16250e+02    1.65408e+01    4.11413e-06


DD  step 4499 load imb.: force 15.4%  pme mesh/force 0.972
           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38443e+03    1.86078e+04    1.27105e+04    1.19505e+03   -2.79024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96909e+03    1.22100e+05    2.61676e+05   -1.64488e+04   -2.04336e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15651e+04    2.50551e+03   -1.61989e+06    3.30015e+05   -1.28987e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59289e+06    3.13511e+02   -2.16250e+02   -1.74967e+02    4.14873e-06


DD  step 4999 load imb.: force 16.6%  pme mesh/force 0.979

step 5000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 11.8 %.
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52729e+03    1.85744e+04    1.25915e+04    1.05658e+03   -2.76008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92016e+03    1.22453e+05    2.62254e+05   -1.64488e+04   -2.04167e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16438e+04    2.53462e+03   -1.61733e+06    3.27411e+05   -1.28992e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59284e+06    3.11036e+02   -2.16250e+02    6.69273e+01    4.27908e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 5499  vol min/aver 0.619! load imb.: force  7.8%  pme mesh/force 0.983
           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38329e+03    1.83933e+04    1.27458e+04    1.16860e+03   -2.77415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91673e+03    1.21869e+05    2.63098e+05   -1.64488e+04   -2.04416e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14341e+04    2.41864e+03   -1.61996e+06    3.26224e+05   -1.29373e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59279e+06    3.09909e+02   -2.16250e+02    5.50275e+01    4.28199e-06


DD  step 5999  vol min/aver 0.624  load imb.: force 21.5%  pme mesh/force 1.117
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32750e+03    1.88346e+04    1.27419e+04    1.13147e+03   -2.84448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93626e+03    1.21871e+05    2.63386e+05   -1.64488e+04   -2.04272e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15522e+04    2.65426e+03   -1.61758e+06    3.28937e+05   -1.28864e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59278e+06    3.12487e+02   -2.16250e+02    4.33185e+02    4.16190e-06


DD  step 6499  vol min/aver 0.578  load imb.: force  8.7%  pme mesh/force 0.964
           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52304e+03    1.84784e+04    1.25454e+04    1.17833e+03   -2.74623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84319e+03    1.22251e+05    2.64618e+05   -1.64488e+04   -2.04546e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15043e+04    2.36803e+03   -1.61935e+06    3.27458e+05   -1.29189e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59269e+06    3.11081e+02   -2.16250e+02    1.86193e+02    4.31450e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 6999  vol min/aver 0.587! load imb.: force  7.2%  pme mesh/force 0.975
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71570e+03    1.82091e+04    1.25900e+04    1.11711e+03   -2.82450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81772e+03    1.22001e+05    2.61890e+05   -1.64488e+04   -2.04228e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14422e+04    2.44764e+03   -1.61932e+06    3.27652e+05   -1.29167e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59270e+06    3.11266e+02   -2.16250e+02    1.21307e+02    4.24161e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 7499  vol min/aver 0.597! load imb.: force  9.8%  pme mesh/force 1.252
           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51761e+03    1.81545e+04    1.24198e+04    1.14728e+03   -2.69555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03084e+03    1.22096e+05    2.62938e+05   -1.64488e+04   -2.04464e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17081e+04    2.31178e+03   -1.62046e+06    3.28510e+05   -1.29195e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59264e+06    3.12080e+02   -2.16250e+02    4.42943e+02    4.23227e-06


DD  step 7999  vol min/aver 0.594  load imb.: force  7.6%  pme mesh/force 0.967
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21094e+03    1.84101e+04    1.26089e+04    1.13746e+03   -2.70950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02857e+03    1.22197e+05    2.61216e+05   -1.64488e+04   -2.04349e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16294e+04    2.49478e+03   -1.62071e+06    3.27635e+05   -1.29308e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59261e+06    3.11249e+02   -2.16250e+02    3.46269e+02    4.21695e-06


DD  step 8499  vol min/aver 0.584  load imb.: force 10.2%  pme mesh/force 1.028
           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66261e+03    1.87168e+04    1.24531e+04    1.14354e+03   -2.81022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94121e+03    1.22180e+05    2.62218e+05   -1.64488e+04   -2.04134e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15755e+04    2.48794e+03   -1.61722e+06    3.29378e+05   -1.28785e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59254e+06    3.12905e+02   -2.16250e+02    3.40842e+01    4.19900e-06


DD  step 8999  vol min/aver 0.585  load imb.: force 11.9%  pme mesh/force 0.994
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57056e+03    1.84041e+04    1.25556e+04    1.15972e+03   -2.65605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79701e+03    1.21813e+05    2.61497e+05   -1.64488e+04   -2.04405e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13826e+04    2.55114e+03   -1.62143e+06    3.28822e+05   -1.29260e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59256e+06    3.12377e+02   -2.16250e+02    1.32669e+02    4.09146e-06


DD  step 9499  vol min/aver 0.610  load imb.: force  7.6%  pme mesh/force 0.973
           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48157e+03    1.87951e+04    1.26887e+04    1.13394e+03   -2.79377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.80683e+03    1.21629e+05    2.64111e+05   -1.64488e+04   -2.04644e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14740e+04    2.54644e+03   -1.62102e+06    3.28848e+05   -1.29217e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59250e+06    3.12402e+02   -2.16250e+02   -3.28017e+01    4.22477e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 9999  vol min/aver 0.605! load imb.: force  6.8%  pme mesh/force 0.981
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51664e+03    1.89044e+04    1.24143e+04    1.14763e+03   -2.67471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91890e+03    1.22385e+05    2.59138e+05   -1.64488e+04   -2.04014e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15541e+04    2.50734e+03   -1.61878e+06    3.30801e+05   -1.28798e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59245e+06    3.14257e+02   -2.16250e+02   -1.42972e+02    4.18449e-06


DD  step 10499  vol min/aver 0.596  load imb.: force  7.1%  pme mesh/force 0.976
           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40775e+03    1.85582e+04    1.24001e+04    1.03595e+03   -2.78834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.86617e+03    1.22130e+05    2.63601e+05   -1.64488e+04   -2.04537e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16676e+04    2.44168e+03   -1.62050e+06    3.27694e+05   -1.29280e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59244e+06    3.11305e+02   -2.16250e+02    3.40186e+02    4.12410e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 10999  vol min/aver 0.581! load imb.: force  8.6%  pme mesh/force 0.978
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54218e+03    1.85982e+04    1.24490e+04    1.17139e+03   -2.73341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83678e+03    1.22152e+05    2.61458e+05   -1.64488e+04   -2.04416e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14917e+04    2.34378e+03   -1.62130e+06    3.29735e+05   -1.29157e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59240e+06    3.13245e+02   -2.16250e+02    1.99225e+02    4.32171e-06


DD  step 11499  vol min/aver 0.580  load imb.: force 12.8%  pme mesh/force 0.978
           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19916e+03    1.88735e+04    1.23761e+04    1.10187e+03   -2.70098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95317e+03    1.21983e+05    2.62441e+05   -1.64488e+04   -2.04329e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14797e+04    2.46779e+03   -1.61956e+06    3.28796e+05   -1.29077e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59236e+06    3.12353e+02   -2.16250e+02    1.69753e+02    4.33592e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 11999  vol min/aver 0.582! load imb.: force  8.4%  pme mesh/force 1.000
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47273e+03    1.85839e+04    1.24690e+04    1.21409e+03   -2.73898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90730e+03    1.21570e+05    2.61361e+05   -1.64488e+04   -2.04117e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14047e+04    2.49094e+03   -1.61888e+06    3.27747e+05   -1.29113e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59232e+06    3.11356e+02   -2.16250e+02   -1.62181e+01    4.14086e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 12499  vol min/aver 0.595! load imb.: force  7.1%  pme mesh/force 0.980
           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58074e+03    1.84990e+04    1.25426e+04    1.10790e+03   -2.75730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.00879e+03    1.21641e+05    2.63469e+05   -1.64488e+04   -2.04548e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16211e+04    2.49536e+03   -1.62072e+06    3.27483e+05   -1.29324e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59222e+06    3.11105e+02   -2.16250e+02   -9.51892e+01    4.12316e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 12999  vol min/aver 0.573! load imb.: force  8.3%  pme mesh/force 0.960
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61879e+03    1.84410e+04    1.25129e+04    1.17411e+03   -2.74010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93044e+03    1.21796e+05    2.61117e+05   -1.64488e+04   -2.04098e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16483e+04    2.50916e+03   -1.61842e+06    3.28747e+05   -1.28968e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59223e+06    3.12305e+02   -2.16250e+02   -1.59043e+02    4.18000e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 13499  vol min/aver 0.578! load imb.: force  9.3%  pme mesh/force 0.966
           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31939e+03    1.82888e+04    1.24902e+04    1.22327e+03   -2.66781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96054e+03    1.21955e+05    2.62104e+05   -1.64488e+04   -2.04374e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15539e+04    2.49087e+03   -1.62047e+06    3.27749e+05   -1.29272e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59221e+06    3.11357e+02   -2.16250e+02    3.43923e+02    4.18085e-06


DD  step 13999  vol min/aver 0.578  load imb.: force  6.5%  pme mesh/force 0.975
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36252e+03    1.83610e+04    1.26397e+04    1.13653e+03   -2.68896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94785e+03    1.22169e+05    2.60237e+05   -1.64488e+04   -2.04404e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17052e+04    2.57725e+03   -1.62204e+06    3.29147e+05   -1.29289e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59214e+06    3.12686e+02   -2.16250e+02   -2.39916e+02    4.11105e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 14499  vol min/aver 0.598! load imb.: force  7.1%  pme mesh/force 0.987
           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49454e+03    1.88583e+04    1.25809e+04    1.14385e+03   -2.77499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87433e+03    1.21797e+05    2.63029e+05   -1.64488e+04   -2.04491e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16666e+04    2.48311e+03   -1.62020e+06    3.27753e+05   -1.29245e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59209e+06    3.11361e+02   -2.16250e+02   -1.94722e+02    4.10063e-06


DD  step 14999  vol min/aver 0.606  load imb.: force  8.1%  pme mesh/force 0.960
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65934e+03    1.86101e+04    1.24346e+04    1.08762e+03   -2.76429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81360e+03    1.21773e+05    2.62313e+05   -1.64488e+04   -2.04292e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17176e+04    2.47452e+03   -1.61925e+06    3.29213e+05   -1.29004e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59211e+06    3.12748e+02   -2.16250e+02    6.29198e+01    4.13066e-06


DD  step 15499  vol min/aver 0.583  load imb.: force  7.8%  pme mesh/force 0.981
           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40968e+03    1.83232e+04    1.25385e+04    1.15550e+03   -2.73810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01337e+03    1.22036e+05    2.61113e+05   -1.64488e+04   -2.04409e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15975e+04    2.53825e+03   -1.62156e+06    3.29424e+05   -1.29213e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59205e+06    3.12949e+02   -2.16250e+02    1.25347e+02    4.15763e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 15999  vol min/aver 0.623! load imb.: force  7.6%  pme mesh/force 0.986
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58088e+03    1.85245e+04    1.23768e+04    1.02803e+03   -2.75705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90234e+03    1.21820e+05    2.63863e+05   -1.64488e+04   -2.04508e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15271e+04    2.51676e+03   -1.62015e+06    3.26522e+05   -1.29363e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59195e+06    3.10193e+02   -2.16250e+02    4.01139e+02    4.03435e-06


DD  step 16499  vol min/aver 0.613  load imb.: force  7.5%  pme mesh/force 0.982
           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50359e+03    1.85332e+04    1.25234e+04    1.11004e+03   -2.74620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93447e+03    1.22105e+05    2.63069e+05   -1.64488e+04   -2.04643e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16070e+04    2.59218e+03   -1.62165e+06    3.28652e+05   -1.29300e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59199e+06    3.12216e+02   -2.16250e+02    1.10302e+02    4.19561e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 16999  vol min/aver 0.607! load imb.: force 28.4%  pme mesh/force 0.798
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67840e+03    1.87327e+04    1.24076e+04    1.10881e+03   -2.73497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81081e+03    1.21452e+05    2.64401e+05   -1.64488e+04   -2.04545e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15034e+04    2.57089e+03   -1.61997e+06    3.28054e+05   -1.29191e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59192e+06    3.11647e+02   -2.16250e+02    2.77477e+02    4.22722e-06


DD  step 17499  vol min/aver 0.575  load imb.: force  7.8%  pme mesh/force 0.988
           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24736e+03    1.87069e+04    1.25586e+04    1.16858e+03   -2.78675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.98407e+03    1.22125e+05    2.60749e+05   -1.64488e+04   -2.04178e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16072e+04    2.58232e+03   -1.61929e+06    3.29128e+05   -1.29016e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59189e+06    3.12668e+02   -2.16250e+02    2.11166e+01    4.12103e-06


DD  step 17999  vol min/aver 0.578  load imb.: force  6.6%  pme mesh/force 0.990
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24126e+03    1.85276e+04    1.25598e+04    1.16170e+03   -2.76958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94237e+03    1.22064e+05    2.59931e+05   -1.64488e+04   -2.04241e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15706e+04    2.44478e+03   -1.62118e+06    3.28135e+05   -1.29305e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59188e+06    3.11725e+02   -2.16250e+02    2.85102e+02    4.16626e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 18499  vol min/aver 0.571! load imb.: force  6.6%  pme mesh/force 0.973
           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37812e+03    1.85347e+04    1.26924e+04    1.11495e+03   -2.77770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94646e+03    1.21810e+05    2.60426e+05   -1.64488e+04   -2.04306e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13979e+04    2.50695e+03   -1.62148e+06    3.29919e+05   -1.29156e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59186e+06    3.13419e+02   -2.16250e+02   -6.78385e+01    4.11266e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 18999  vol min/aver 0.605! load imb.: force  6.8%  pme mesh/force 0.990
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32521e+03    1.87206e+04    1.27293e+04    1.08574e+03   -2.70755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01572e+03    1.21985e+05    2.61164e+05   -1.64488e+04   -2.04221e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17506e+04    2.59840e+03   -1.61900e+06    3.28447e+05   -1.29055e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59176e+06    3.12021e+02   -2.16250e+02    1.02238e+02    4.13607e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 19499  vol min/aver 0.576! load imb.: force  7.7%  pme mesh/force 0.991
           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29178e+03    1.86022e+04    1.24479e+04    1.11571e+03   -2.77585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97360e+03    1.22295e+05    2.59140e+05   -1.64488e+04   -2.04116e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15368e+04    2.45857e+03   -1.62052e+06    3.26334e+05   -1.29419e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59175e+06    3.10013e+02   -2.16250e+02    7.25684e+01    4.28409e-06


DD  step 19999  vol min/aver 0.544  load imb.: force  9.7%  pme mesh/force 0.969
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21629e+03    1.85612e+04    1.26780e+04    1.14042e+03   -2.71209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07945e+03    1.22103e+05    2.62132e+05   -1.64488e+04   -2.04468e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14071e+04    2.55642e+03   -1.62097e+06    3.27826e+05   -1.29314e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59173e+06    3.11431e+02   -2.16250e+02    1.73446e+02    4.25021e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 20499  vol min/aver 0.584! load imb.: force  7.7%  pme mesh/force 0.972
           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77781e+03    1.84678e+04    1.24781e+04    1.05084e+03   -2.63726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.86730e+03    1.21677e+05    2.60650e+05   -1.64488e+04   -2.04256e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14250e+04    2.60563e+03   -1.62065e+06    3.27564e+05   -1.29309e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59169e+06    3.11182e+02   -2.16250e+02    1.89554e+02    4.28518e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 20999  vol min/aver 0.600! load imb.: force  8.1%  pme mesh/force 0.988
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36097e+03    1.87478e+04    1.25837e+04    1.18701e+03   -2.77779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91199e+03    1.22202e+05    2.62040e+05   -1.64488e+04   -2.04333e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14989e+04    2.54888e+03   -1.61948e+06    3.28498e+05   -1.29098e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59161e+06    3.12069e+02   -2.16250e+02   -6.69758e+01    4.11508e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 21499  vol min/aver 0.599! load imb.: force  7.6%  pme mesh/force 0.989
           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53607e+03    1.87099e+04    1.25511e+04    1.15829e+03   -2.74429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93986e+03    1.21706e+05    2.60312e+05   -1.64488e+04   -2.04079e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17506e+04    2.48100e+03   -1.61884e+06    3.29866e+05   -1.28897e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59158e+06    3.13368e+02   -2.16250e+02    5.52105e+01    4.02051e-06


DD  step 21999  vol min/aver 0.605  load imb.: force  7.1%  pme mesh/force 0.990
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40719e+03    1.85890e+04    1.23598e+04    1.17740e+03   -2.75097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96306e+03    1.22392e+05    2.61782e+05   -1.64488e+04   -2.04487e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15138e+04    2.47803e+03   -1.62141e+06    3.28401e+05   -1.29301e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59158e+06    3.11977e+02   -2.16250e+02   -1.08581e+01    4.21013e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 22499  vol min/aver 0.591! load imb.: force  7.6%  pme mesh/force 0.976
           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61519e+03    1.83075e+04    1.25445e+04    1.03243e+03   -2.64323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90506e+03    1.22012e+05    2.62789e+05   -1.64488e+04   -2.04489e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16918e+04    2.48956e+03   -1.62059e+06    3.26858e+05   -1.29374e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59149e+06    3.10511e+02   -2.16250e+02   -7.07588e+01    4.05749e-06


DD  step 22999  vol min/aver 0.577  load imb.: force  8.5%  pme mesh/force 1.051
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41654e+03    1.88519e+04    1.25274e+04    1.20590e+03   -2.79648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94914e+03    1.22062e+05    2.61596e+05   -1.64488e+04   -2.04229e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16832e+04    2.61958e+03   -1.61862e+06    3.29836e+05   -1.28878e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59146e+06    3.13340e+02   -2.16250e+02    2.46848e+02    4.16820e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 23499  vol min/aver 0.578! load imb.: force  7.6%  pme mesh/force 0.984
           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42160e+03    1.85499e+04    1.25082e+04    1.07630e+03   -2.71849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.02675e+03    1.22196e+05    2.63324e+05   -1.64488e+04   -2.04346e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15550e+04    2.51623e+03   -1.61845e+06    3.30184e+05   -1.28827e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59146e+06    3.13671e+02   -2.16250e+02    8.13036e+01    4.19453e-06


DD  step 23999  vol min/aver 0.587  load imb.: force  7.5%  pme mesh/force 0.976
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69798e+03    1.87458e+04    1.24791e+04    1.10583e+03   -2.74897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91991e+03    1.21915e+05    2.63985e+05   -1.64488e+04   -2.04437e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14378e+04    2.47024e+03   -1.61881e+06    3.30253e+05   -1.28856e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59140e+06    3.13736e+02   -2.16250e+02    1.28512e+02    4.11355e-06


DD  step 24499  vol min/aver 0.601  load imb.: force  7.1%  pme mesh/force 0.990
           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72873e+03    1.82933e+04    1.25146e+04    1.20216e+03   -2.81615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99171e+03    1.22483e+05    2.61790e+05   -1.64488e+04   -2.04341e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17140e+04    2.48675e+03   -1.61947e+06    3.28955e+05   -1.29051e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59138e+06    3.12504e+02   -2.16250e+02    1.06951e+02    4.17780e-06


DD  step 24999  vol min/aver 0.616  load imb.: force  7.0%  pme mesh/force 0.991
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68884e+03    1.87882e+04    1.26579e+04    1.16611e+03   -2.78103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.79926e+03    1.21746e+05    2.63658e+05   -1.64488e+04   -2.04518e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15899e+04    2.50420e+03   -1.61981e+06    3.29053e+05   -1.29075e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59132e+06    3.12597e+02   -2.16250e+02    2.39684e+02    4.23910e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 25499  vol min/aver 0.602! load imb.: force  8.7%  pme mesh/force 0.990
           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46908e+03    1.84500e+04    1.24805e+04    1.11267e+03   -2.77389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88191e+03    1.22226e+05    2.62753e+05   -1.64488e+04   -2.04709e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16450e+04    2.52687e+03   -1.62277e+06    3.26704e+05   -1.29606e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59126e+06    3.10365e+02   -2.16250e+02    6.92036e+00    4.12536e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 25999  vol min/aver 0.598! load imb.: force  9.4%  pme mesh/force 0.999
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74543e+03    1.85648e+04    1.23945e+04    1.13288e+03   -2.71333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77707e+03    1.22026e+05    2.61605e+05   -1.64488e+04   -2.04410e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14743e+04    2.51447e+03   -1.62103e+06    3.29505e+05   -1.29152e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59129e+06    3.13026e+02   -2.16250e+02   -9.46902e+01    4.24587e-06


DD  load balancing is limited by minimum cell size in dimension Y Z
DD  step 26499  vol min/aver 0.609! load imb.: force  8.5%  pme mesh/force 0.986
           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70408e+03    1.86542e+04    1.24077e+04    1.19057e+03   -2.75936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90797e+03    1.21570e+05    2.61551e+05   -1.64488e+04   -2.04356e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14727e+04    2.53897e+03   -1.62077e+06    3.26588e+05   -1.29418e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59121e+06    3.10255e+02   -2.16250e+02    1.91480e+02    4.18464e-06


DD  step 26999  vol min/aver 0.597  load imb.: force  7.7%  pme mesh/force 0.975
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14126e+03    1.86022e+04    1.25769e+04    1.13944e+03   -2.80721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96375e+03    1.22375e+05    2.62320e+05   -1.64488e+04   -2.04547e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15485e+04    2.56747e+03   -1.62149e+06    3.28278e+05   -1.29321e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59119e+06    3.11860e+02   -2.16250e+02    2.05037e+02    4.16344e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 27499  vol min/aver 0.646! load imb.: force  7.9%  pme mesh/force 0.984
           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51837e+03    1.86042e+04    1.26571e+04    1.17953e+03   -2.67060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.77412e+03    1.21994e+05    2.60089e+05   -1.64488e+04   -2.04220e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.18940e+04    2.58586e+03   -1.62002e+06    3.27258e+05   -1.29276e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59113e+06    3.10892e+02   -2.16250e+02   -2.72619e+02    4.04865e-06


DD  step 27999  vol min/aver 0.602  load imb.: force  7.9%  pme mesh/force 0.991
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56249e+03    1.88664e+04    1.24363e+04    1.06268e+03   -2.72812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89583e+03    1.21595e+05    2.59897e+05   -1.64488e+04   -2.04051e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17007e+04    2.61390e+03   -1.61906e+06    3.29934e+05   -1.28913e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59115e+06    3.13433e+02   -2.16250e+02   -2.36947e+02    4.05018e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 28499  vol min/aver 0.590! load imb.: force  8.2%  pme mesh/force 0.971
           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43426e+03    1.84853e+04    1.24720e+04    1.12737e+03   -2.83620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90514e+03    1.22100e+05    2.63221e+05   -1.64488e+04   -2.04614e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14773e+04    2.49813e+03   -1.62170e+06    3.28730e+05   -1.29297e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59110e+06    3.12290e+02   -2.16250e+02   -6.28065e+01    4.17129e-06


DD  step 28999  vol min/aver 0.601  load imb.: force  7.3%  pme mesh/force 0.969
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49308e+03    1.89041e+04    1.25190e+04    1.16592e+03   -2.80117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.89399e+03    1.21880e+05    2.62399e+05   -1.64488e+04   -2.04549e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13851e+04    2.48674e+03   -1.62162e+06    3.28895e+05   -1.29272e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59104e+06    3.12446e+02   -2.16250e+02    3.77209e+02    4.13554e-06


DD  step 29499  vol min/aver 0.615  load imb.: force  7.2%  pme mesh/force 0.977
           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67178e+03    1.85182e+04    1.24887e+04    1.13906e+03   -2.77369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92035e+03    1.21899e+05    2.61371e+05   -1.64488e+04   -2.04325e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14517e+04    2.54178e+03   -1.62047e+06    3.29640e+05   -1.29083e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59102e+06    3.13154e+02   -2.16250e+02    1.00297e+02    4.22833e-06


DD  step 29999  vol min/aver 0.601  load imb.: force  9.3%  pme mesh/force 1.227
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37215e+03    1.86168e+04    1.25366e+04    1.16659e+03   -2.76599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.94551e+03    1.22047e+05    2.58474e+05   -1.64488e+04   -2.04059e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13945e+04    2.47592e+03   -1.62078e+06    3.29382e+05   -1.29140e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59102e+06    3.12909e+02   -2.16250e+02    9.71148e+01    4.23061e-06


DD  step 30499  vol min/aver 0.624  load imb.: force  7.1%  pme mesh/force 0.978
           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51657e+03    1.79738e+04    1.25939e+04    1.12556e+03   -2.75971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.04868e+03    1.21941e+05    2.58463e+05   -1.64488e+04   -2.03735e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14731e+04    2.54547e+03   -1.61788e+06    3.28155e+05   -1.28972e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59097e+06    3.11744e+02   -2.16250e+02   -8.09484e+01    4.24694e-06


DD  step 30999  vol min/aver 0.603  load imb.: force  7.7%  pme mesh/force 0.998
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34781e+03    1.86276e+04    1.26398e+04    1.17738e+03   -2.78231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.81130e+03    1.22018e+05    2.60275e+05   -1.64488e+04   -2.04024e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15442e+04    2.56715e+03   -1.61846e+06    3.27955e+05   -1.29051e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59090e+06    3.11553e+02   -2.16250e+02    1.42835e+01    4.13857e-06


DD  step 31499  vol min/aver 0.617  load imb.: force  7.3%  pme mesh/force 0.980
           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47204e+03    1.82807e+04    1.23645e+04    1.18734e+03   -2.78635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84510e+03    1.21980e+05    2.61337e+05   -1.64488e+04   -2.04437e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15889e+04    2.55539e+03   -1.62199e+06    3.28360e+05   -1.29363e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59087e+06    3.11938e+02   -2.16250e+02    2.77265e+01    4.19779e-06


DD  step 31999  vol min/aver 0.639  load imb.: force  7.5%  pme mesh/force 0.968
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55436e+03    1.85618e+04    1.25382e+04    1.03860e+03   -2.81598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85960e+03    1.21727e+05    2.61656e+05   -1.64488e+04   -2.04201e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14878e+04    2.44378e+03   -1.61941e+06    3.28407e+05   -1.29100e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59081e+06    3.11983e+02   -2.16250e+02    1.63524e+02    4.24545e-06


DD  step 32499  vol min/aver 0.613  load imb.: force  7.3%  pme mesh/force 0.985
           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42098e+03    1.89427e+04    1.24235e+04    1.06212e+03   -2.70935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93873e+03    1.21970e+05    2.61144e+05   -1.64488e+04   -2.04419e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17826e+04    2.50823e+03   -1.62116e+06    3.29021e+05   -1.29214e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59075e+06    3.12566e+02   -2.16250e+02   -2.01095e+02    4.12679e-06


DD  step 32999  vol min/aver 0.615  load imb.: force  8.4%  pme mesh/force 0.987
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38742e+03    1.87610e+04    1.23746e+04    1.16355e+03   -2.73177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.85709e+03    1.21771e+05    2.61101e+05   -1.64488e+04   -2.04231e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13271e+04    2.46517e+03   -1.62028e+06    3.27184e+05   -1.29310e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59074e+06    3.10821e+02   -2.16250e+02   -1.29595e+02    4.09355e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 33499  vol min/aver 0.663! load imb.: force  9.3%  pme mesh/force 0.983
           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36391e+03    1.83829e+04    1.24546e+04    1.13337e+03   -2.70544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.93470e+03    1.21858e+05    2.62282e+05   -1.64488e+04   -2.04543e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14572e+04    2.54470e+03   -1.62218e+06    3.29585e+05   -1.29259e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59070e+06    3.13102e+02   -2.16250e+02   -2.92788e+01    4.15302e-06


DD  step 33999  vol min/aver 0.583  load imb.: force  9.1%  pme mesh/force 0.992
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25035e+03    1.82226e+04    1.24778e+04    1.15515e+03   -2.71102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.11354e+03    1.21937e+05    2.62675e+05   -1.64488e+04   -2.04624e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16181e+04    2.46973e+03   -1.62248e+06    3.29536e+05   -1.29295e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59069e+06    3.13056e+02   -2.16250e+02   -2.43860e+02    4.23883e-06


DD  step 34499  vol min/aver 0.610  load imb.: force  7.7%  pme mesh/force 0.977
           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43238e+03    1.84022e+04    1.24106e+04    1.16633e+03   -2.69852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83574e+03    1.21885e+05    2.62888e+05   -1.64488e+04   -2.04528e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16463e+04    2.51613e+03   -1.62124e+06    3.27528e+05   -1.29371e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59062e+06    3.11148e+02   -2.16250e+02   -3.11483e+01    4.11670e-06


DD  step 34999  vol min/aver 0.597  load imb.: force  7.7%  pme mesh/force 0.972
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42296e+03    1.81398e+04    1.24194e+04    1.10418e+03   -2.77740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96892e+03    1.22458e+05    2.60637e+05   -1.64488e+04   -2.04496e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15862e+04    2.36552e+03   -1.62308e+06    3.29484e+05   -1.29360e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59065e+06    3.13006e+02   -2.16250e+02   -2.26311e+02    4.40492e-06


DD  step 35499  vol min/aver 0.614  load imb.: force  7.7%  pme mesh/force 0.964
           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42458e+03    1.86760e+04    1.25203e+04    1.16025e+03   -2.81042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99916e+03    1.22058e+05    2.62846e+05   -1.64488e+04   -2.04687e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15308e+04    2.47751e+03   -1.62244e+06    3.27936e+05   -1.29450e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59054e+06    3.11535e+02   -2.16250e+02    3.60749e+02    4.14088e-06


DD  step 35999  vol min/aver 0.606  load imb.: force  7.0%  pme mesh/force 0.982
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62422e+03    1.91205e+04    1.26389e+04    1.18715e+03   -2.73866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75321e+03    1.21658e+05    2.61697e+05   -1.64488e+04   -2.04248e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16657e+04    2.48628e+03   -1.61884e+06    3.29613e+05   -1.28922e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59048e+06    3.13129e+02   -2.16250e+02   -2.66855e+01    4.29917e-06


DD  step 36499  vol min/aver 0.614  load imb.: force  6.8%  pme mesh/force 0.989
           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56117e+03    1.85676e+04    1.24092e+04    1.17559e+03   -2.68241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96401e+03    1.21928e+05    2.60673e+05   -1.64488e+04   -2.04076e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17156e+04    2.55749e+03   -1.61834e+06    3.28745e+05   -1.28959e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59046e+06    3.12304e+02   -2.16250e+02    2.23836e+02    4.19174e-06


DD  step 36999  vol min/aver 0.621  load imb.: force  8.3%  pme mesh/force 0.932
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59862e+03    1.83716e+04    1.24838e+04    1.10079e+03   -2.72316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84178e+03    1.22054e+05    2.63338e+05   -1.64488e+04   -2.04678e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15112e+04    2.58130e+03   -1.62208e+06    3.28093e+05   -1.29398e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59044e+06    3.11685e+02   -2.16250e+02   -2.51547e+02    4.19831e-06


DD  step 37499  vol min/aver 0.635  load imb.: force  7.5%  pme mesh/force 0.972
           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42674e+03    1.86907e+04    1.23603e+04    1.15510e+03   -2.78473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.76078e+03    1.21823e+05    2.60919e+05   -1.64488e+04   -2.04233e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15284e+04    2.60549e+03   -1.62029e+06    3.28476e+05   -1.29182e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59039e+06    3.12049e+02   -2.16250e+02   -1.58430e+02    4.09585e-06


DD  step 37999  vol min/aver 0.623  load imb.: force  6.1%  pme mesh/force 0.984
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19761e+03    1.85994e+04    1.23934e+04    1.13480e+03   -2.65663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.97566e+03    1.21455e+05    2.61278e+05   -1.64488e+04   -2.04173e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14899e+04    2.52087e+03   -1.61979e+06    3.28841e+05   -1.29095e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59040e+06    3.12395e+02   -2.16250e+02    1.13092e+01    4.17475e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 38499  vol min/aver 0.610! load imb.: force  7.8%  pme mesh/force 0.981
           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54794e+03    1.85892e+04    1.25143e+04    1.22015e+03   -2.77286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87668e+03    1.21687e+05    2.62563e+05   -1.64488e+04   -2.04435e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16424e+04    2.47850e+03   -1.62046e+06    3.29345e+05   -1.29111e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59033e+06    3.12874e+02   -2.16250e+02    6.46528e+01    4.19936e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 38999  vol min/aver 0.616! load imb.: force  6.8%  pme mesh/force 0.988
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70962e+03    1.83284e+04    1.25128e+04    1.17504e+03   -2.81282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82648e+03    1.21882e+05    2.61728e+05   -1.64488e+04   -2.04366e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15440e+04    2.44268e+03   -1.62078e+06    3.28401e+05   -1.29238e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59028e+06    3.11977e+02   -2.16250e+02    1.46084e+02    4.20890e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 39499  vol min/aver 0.623! load imb.: force  7.6%  pme mesh/force 0.984
           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75798e+03    1.85791e+04    1.25053e+04    1.10132e+03   -2.75593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78776e+03    1.21791e+05    2.61528e+05   -1.64488e+04   -2.04304e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.12356e+04    2.46131e+03   -1.62050e+06    3.29428e+05   -1.29107e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59028e+06    3.12953e+02   -2.16250e+02    1.84456e+00    4.25212e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 39999  vol min/aver 0.617! load imb.: force  7.4%  pme mesh/force 0.974
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58752e+03    1.89247e+04    1.23897e+04    1.19463e+03   -2.78253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88231e+03    1.21800e+05    2.62193e+05   -1.64488e+04   -2.04314e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14860e+04    2.41177e+03   -1.61950e+06    3.28246e+05   -1.29126e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59018e+06    3.11830e+02   -2.16250e+02    7.01872e+00    4.17793e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 40499  vol min/aver 0.628! load imb.: force  7.6%  pme mesh/force 0.971
           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48058e+03    1.87113e+04    1.25710e+04    1.14413e+03   -2.81392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88112e+03    1.21630e+05    2.61896e+05   -1.64488e+04   -2.04453e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15269e+04    2.46198e+03   -1.62149e+06    3.29935e+05   -1.29156e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59019e+06    3.13434e+02   -2.16250e+02    1.55763e+02    4.20905e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 40999  vol min/aver 0.619! load imb.: force  8.3%  pme mesh/force 0.977
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69846e+03    1.87367e+04    1.26900e+04    1.11262e+03   -2.76064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90440e+03    1.21833e+05    2.60701e+05   -1.64488e+04   -2.04042e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16640e+04    2.42436e+03   -1.61787e+06    3.29058e+05   -1.28881e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59012e+06    3.12602e+02   -2.16250e+02    2.68981e+02    4.25735e-06


DD  step 41499  vol min/aver 0.637  load imb.: force  8.5%  pme mesh/force 0.978
           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41180e+03    1.87359e+04    1.25977e+04    1.15008e+03   -2.68563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83872e+03    1.21756e+05    2.61422e+05   -1.64488e+04   -2.04314e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13957e+04    2.39682e+03   -1.62057e+06    3.28187e+05   -1.29238e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59008e+06    3.11774e+02   -2.16250e+02   -3.17397e+01    4.02844e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 41999  vol min/aver 0.605! load imb.: force  7.8%  pme mesh/force 0.973
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57106e+03    1.89315e+04    1.23199e+04    1.21960e+03   -2.77259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.82195e+03    1.21660e+05    2.59779e+05   -1.64488e+04   -2.04022e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14425e+04    2.53650e+03   -1.61916e+06    3.27056e+05   -1.29210e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59005e+06    3.10699e+02   -2.16250e+02   -1.59249e+02    4.28227e-06


DD  step 42499  vol min/aver 0.603  load imb.: force  8.8%  pme mesh/force 0.976
           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60995e+03    1.86721e+04    1.23065e+04    1.13680e+03   -2.73536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.90579e+03    1.22061e+05    2.60957e+05   -1.64488e+04   -2.04172e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13763e+04    2.51607e+03   -1.61937e+06    3.28280e+05   -1.29109e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59003e+06    3.11862e+02   -2.16250e+02    1.05494e+02    4.01873e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 42999  vol min/aver 0.616! load imb.: force  8.5%  pme mesh/force 0.985
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62405e+03    1.87284e+04    1.24991e+04    1.07410e+03   -2.85474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.07282e+03    1.21753e+05    2.61276e+05   -1.64488e+04   -2.04332e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13994e+04    2.59271e+03   -1.62060e+06    3.29127e+05   -1.29148e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59000e+06    3.12667e+02   -2.16250e+02    5.14760e+02    4.36206e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 43499  vol min/aver 0.599! load imb.: force  9.2%  pme mesh/force 0.985
           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58579e+03    1.86208e+04    1.25111e+04    9.88155e+02   -2.76532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95033e+03    1.22039e+05    2.60055e+05   -1.64488e+04   -2.04096e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16157e+04    2.50877e+03   -1.61930e+06    3.28690e+05   -1.29061e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58997e+06    3.12252e+02   -2.16250e+02    2.92175e+02    4.22703e-06


DD  step 43999  vol min/aver 0.619  load imb.: force  6.7%  pme mesh/force 0.984
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44144e+03    1.85263e+04    1.23698e+04    1.11686e+03   -2.78150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96568e+03    1.22068e+05    2.60627e+05   -1.64488e+04   -2.03955e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.18448e+04    2.48288e+03   -1.61733e+06    3.28972e+05   -1.28836e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58994e+06    3.12520e+02   -2.16250e+02   -5.89295e+01    4.11652e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 44499  vol min/aver 0.613! load imb.: force 30.2%  pme mesh/force 1.014
           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75666e+03    1.83293e+04    1.25824e+04    1.01912e+03   -2.73452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.78949e+03    1.22005e+05    2.62212e+05   -1.64488e+04   -2.04459e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15391e+04    2.45613e+03   -1.62109e+06    3.28083e+05   -1.29300e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58989e+06    3.11675e+02   -2.16250e+02    6.68508e+01    4.07721e-06


DD  load balancing is limited by minimum cell size in dimension Z
DD  step 44999  vol min/aver 0.579! load imb.: force 11.5%  pme mesh/force 0.989

step 45000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 196 domains: av 635 stddev 33 min 582 max 706
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51007e+03    1.86529e+04    1.23739e+04    1.07990e+03   -2.68969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.92038e+03    1.22269e+05    2.62177e+05   -1.64488e+04   -2.04218e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15789e+04    2.59703e+03   -1.61815e+06    3.29480e+05   -1.28867e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58985e+06    3.13003e+02   -2.16250e+02    3.70451e+02    4.23759e-06


DD  step 45499 load imb.: force 24.9%  pme mesh/force 0.818
           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54074e+03    1.85670e+04    1.26437e+04    1.14606e+03   -2.86317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.87975e+03    1.22001e+05    2.59550e+05   -1.64488e+04   -2.04176e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.13716e+04    2.48290e+03   -1.62089e+06    3.29097e+05   -1.29179e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58986e+06    3.12638e+02   -2.16250e+02   -1.60281e+02    4.10411e-06


DD  step 45999 load imb.: force 16.3%  pme mesh/force 0.981
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40415e+03    1.87163e+04    1.23798e+04    1.08117e+03   -2.83389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.96474e+03    1.22049e+05    2.62241e+05   -1.64488e+04   -2.04271e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16049e+04    2.42352e+03   -1.61913e+06    3.29598e+05   -1.28953e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58978e+06    3.13114e+02   -2.16250e+02    8.39895e+01    4.24482e-06


DD  step 46499 load imb.: force 16.5%  pme mesh/force 0.992
           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56009e+03    1.87850e+04    1.25846e+04    1.13395e+03   -2.86153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95270e+03    1.21994e+05    2.60482e+05   -1.64488e+04   -2.03969e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16169e+04    2.61051e+03   -1.61728e+06    3.29497e+05   -1.28778e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58972e+06    3.13018e+02   -2.16250e+02    1.77951e+01    4.33334e-06


DD  step 46999 load imb.: force 15.6%  pme mesh/force 0.978
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80014e+03    1.82233e+04    1.24473e+04    1.07931e+03   -2.74899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.84070e+03    1.21764e+05    2.61881e+05   -1.64488e+04   -2.04497e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.16758e+04    2.50337e+03   -1.62195e+06    3.28415e+05   -1.29354e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58972e+06    3.11991e+02   -2.16250e+02    4.24027e+01    4.17446e-06


DD  step 47499 load imb.: force 15.9%  pme mesh/force 0.992
           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46240e+03    1.86090e+04    1.25071e+04    1.13477e+03   -2.72938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.03875e+03    1.21933e+05    2.62863e+05   -1.64488e+04   -2.04559e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17304e+04    2.48124e+03   -1.62101e+06    3.26068e+05   -1.29494e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58960e+06    3.09761e+02   -2.16250e+02    2.11424e+02    4.09392e-06


DD  step 47999 load imb.: force 16.7%  pme mesh/force 0.988
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85160e+03    1.86818e+04    1.25828e+04    1.17184e+03   -2.80493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.83523e+03    1.21816e+05    2.60516e+05   -1.64488e+04   -2.04085e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15343e+04    2.48233e+03   -1.61863e+06    3.28891e+05   -1.28974e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58960e+06    3.12443e+02   -2.16250e+02    2.62278e+02    4.10171e-06


DD  step 48499 load imb.: force 14.8%  pme mesh/force 0.986
           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50155e+03    1.83119e+04    1.23637e+04    1.06006e+03   -2.76171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.99454e+03    1.22128e+05    2.62678e+05   -1.64488e+04   -2.04578e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15331e+04    2.48135e+03   -1.62194e+06    3.27367e+05   -1.29457e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58961e+06    3.10995e+02   -2.16250e+02    1.20157e+02    4.16010e-06


DD  step 48999 load imb.: force 15.5%  pme mesh/force 0.981
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33692e+03    1.84712e+04    1.23214e+04    1.12618e+03   -2.73149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.01999e+03    1.21961e+05    2.64607e+05   -1.64488e+04   -2.04668e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.14890e+04    2.55163e+03   -1.62098e+06    3.28742e+05   -1.29224e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58958e+06    3.12301e+02   -2.16250e+02   -1.90437e+02    4.13007e-06


DD  step 49499 load imb.: force 15.8%  pme mesh/force 0.785
           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41801e+03    1.84673e+04    1.23499e+04    1.10983e+03   -2.85341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.88369e+03    1.21878e+05    2.63893e+05   -1.64488e+04   -2.04723e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15099e+04    2.49106e+03   -1.62253e+06    3.27815e+05   -1.29472e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58953e+06    3.11420e+02   -2.16250e+02   -1.45721e+02    4.25744e-06


DD  step 49999 load imb.: force 15.1%  pme mesh/force 0.985
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Wed Sep 13 09:45:49 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49163e+03    1.88548e+04    1.25495e+04    1.13288e+03   -2.77753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.95199e+03    1.21688e+05    2.62310e+05   -1.64488e+04   -2.04393e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.17624e+04    2.51286e+03   -1.61990e+06    3.28957e+05   -1.29095e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.58945e+06    3.12505e+02   -2.16250e+02    6.98163e+01    4.16070e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47340e+03    1.85118e+04    1.25263e+04    1.13649e+03   -2.75781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.91692e+03    1.22001e+05    2.61986e+05   -1.64488e+04   -2.04446e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    1.15448e+04    2.52241e+03   -1.62104e+06    3.28309e+05   -1.29274e+06
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -1.59135e+06    3.11890e+02   -2.16250e+02    6.41895e+01    0.00000e+00

   Total Virial (kJ/mol)
    1.07013e+05   -2.26741e+01    4.70180e+02
   -3.37477e+01    1.07135e+05    1.80168e+02
    4.61233e+02    1.79240e+02    1.06828e+05

   Pressure (bar)
    6.40834e+01   -1.76282e+00   -1.18252e+01
   -1.47201e+00    6.00348e+01   -4.43900e+00
   -1.15902e+01   -4.41462e+00    6.84502e+01

      T-Protein  T-non-Protein
    3.12196e+02    3.11863e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           56775.491766      510979.426     0.3
 NxN QSTab Elec. + LJ [F]           1910131.223616    78315380.168    51.7
 NxN QSTab Elec. + LJ [V&F]           19332.237120     1140601.990     0.8
 NxN LJ [F]                             349.897488       11546.617     0.0
 NxN LJ [V&F]                             3.593968         154.541     0.0
 NxN QSTab Elec. [F]                1695992.950768    57663760.326    38.1
 NxN QSTab Elec. [V&F]                17165.221056      703774.063     0.5
 1,4 nonbonded interactions            1079.321586       97138.943     0.1
 Calc Weights                         18681.373620      672529.450     0.4
 Spread Q Bspline                    398535.970560      797071.941     0.5
 Gather F Bspline                    398535.970560     2391215.823     1.6
 3D-FFT                              969508.794162     7756070.353     5.1
 Solve PME                             2557.235200      163663.053     0.1
 Reset In Box                           124.540000         373.620     0.0
 CG-CoM                                 124.789080         374.367     0.0
 Bonds                                  211.154223       12458.099     0.0
 Propers                                918.468369      210329.257     0.1
 Impropers                               67.701354       14081.882     0.0
 Pos. Restr.                            206.454129       10322.706     0.0
 Virial                                  66.813360        1202.640     0.0
 Stop-CM                                 62.519080         625.191     0.0
 Calc-Ekin                             1245.649080       33632.525     0.0
 Lincs                                  202.412144       12144.729     0.0
 Lincs-Mat                             1039.262352        4157.049     0.0
 Constraint-V                          6223.098914       49784.791     0.0
 Constraint-Vir                          60.324909        1447.798     0.0
 Settle                                1939.466361      626447.635     0.4
 CMAP                                    26.900538       45730.915     0.0
 Urey-Bradley                           746.914938      136685.434     0.1
-----------------------------------------------------------------------------
 Total                                               151383685.332   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 363861.2


Dynamic load balancing report:
 DLB was off during the run due to low measured imbalance.
 Average load imbalance: 10.1%.
 The balanceable part of the MD step is 76%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 7.7%.
 Average PME mesh/force load: 0.983
 Part of the total run time spent waiting due to PP/PME imbalance: 0.2 %

NOTE: 7.7 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You might want to use dynamic load balancing (option -dlb.)
      You can also consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.

     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 196 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       196    1       1001       3.376       1618.212   2.8
 DD comm. load        196    1        898       0.034         16.422   0.0
 DD comm. bounds      196    1        800       0.090         42.959   0.1
 Send X to PME        196    1      50001       2.190       1049.873   1.8
 Neighbor search      196    1       1001       2.784       1334.269   2.3
 Comm. coord.         196    1      49000       6.450       3091.403   5.4
 Force                196    1      50001      64.610      30966.754  54.0
 Wait + Comm. F       196    1      50001      10.872       5210.825   9.1
 PME mesh *            32    1      50001      77.157       6037.600  10.5
 PME wait for PP *                             25.588       2002.258   3.5
 Wait + Recv. PME F   196    1      50001       1.390        666.393   1.2
 NB X/F buffer ops.   196    1     148001       1.203        576.409   1.0
 Write traj.          196    1        101       0.677        324.270   0.6
 Update               196    1      50001       0.282        135.047   0.2
 Constraints          196    1      50003       0.673        322.515   0.6
 Comm. energies       196    1       5001       7.870       3771.927   6.6
 Rest                                           0.276        132.520   0.2
-----------------------------------------------------------------------------
 Total                                        102.777      57302.214 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1     100002      18.302       1432.183   2.5
 PME spread            32    1      50001      16.687       1305.802   2.3
 PME gather            32    1      50001      17.681       1383.583   2.4
 PME 3D-FFT            32    1     100002      15.298       1197.110   2.1
 PME 3D-FFT Comm.      32    1     200004       5.936        464.473   0.8
 PME solve Elec        32    1      50001       3.192        249.760   0.4
-----------------------------------------------------------------------------

NOTE: 7 % of the run time was spent communicating energies,
      you might want to use the -gcom option of mdrun

               Core t (s)   Wall t (s)        (%)
       Time:    23432.953      102.777    22799.7
                 (ns/day)    (hour/ns)
Performance:       84.067        0.285
Finished mdrun on rank 0 Wed Sep 13 09:45:50 2023

